1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol

C12H24S6 — CID 87773221

IUPAC1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol
SMILESCC(S)SC(C)C1SCCSC1C(C)SC(C)S
InChIInChI=1S/C12H24S6/c1-7(17-9(3)13)11-12(16-6-5-15-11)8(2)18-10(4)14/h7-14H,5-6H2,1-4H3
InChIKeyKQGRLOJOJLQASM-UHFFFAOYSA-N
MW360.73 g/mol
LogP5.00
Rot. Bonds6

About 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol

1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol (PubChem CID 87773221) has the molecular formula C12H24S6 and a molecular weight of 360.73 g/mol. Its IUPAC name is 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol
PubChem CID87773221
Molecular FormulaC12H24S6
Molecular Weight360.73 g/mol
Exact Mass360.02
IUPAC Name1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol
SMILESCC(S)SC(C)C1SCCSC1C(C)SC(C)S
InChIInChI=1S/C12H24S6/c1-7(17-9(3)13)11-12(16-6-5-15-11)8(2)18-10(4)14/h7-14H,5-6H2,1-4H3
InChIKeyKQGRLOJOJLQASM-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dithiolan-2-yl)ethanethiol
CID 174424849
ethane;2-methyl-1,3-dithiolane
CID 142062825
1-(1-sulfanylethylsulfanyl)propane-1-thiol
CID 139489732
1-cyclopropylsulfanylethanethiol
CID 175507256
2-propan-2-ylthiolan-3-ol
CID 18410256
sulfane;bis(2-(1-sulfanylethylsulfanyl)propane-1-thiol)
CID 87203826
(2R)-2-methyl-3-propan-2-ylthietane
CID 118612980
2-propan-2-ylthiirane;hydrochloride
CID 175181688
2-tert-butyl-3-propan-2-yl-1,4-dithiepane
CID 170289624
1-[2,3-bis(1-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
CID 87111018
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-(1,3,5-trithian-2-yl)ethanethiol
CID 174398696

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol?
The IUPAC name of 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol (CID 87773221) is 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol is CC(S)SC(C)C1SCCSC1C(C)SC(C)S.
What is the InChIKey of 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol?
The InChIKey is KQGRLOJOJLQASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S6/c1-7(17-9(3)13)11-12(16-6-5-15-11)8(2)18-10(4)14/h7-14H,5-6H2,1-4H3.
What are the key properties of 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol?
1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol has a molecular weight of 360.73 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[1-(1-sulfanylethylsulfanyl)ethyl]-1,4-dithian-2-yl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 87773221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).